RCUT |
|
| RCUT {real}
|
| Real space cutoff for the Ewald sum.
|
| This optional keyword expects a real. Default unit: [angstrom]. |
EWALD_PRECISION |
|
| EWALD_PRECISION {real}
|
| Precision achieved in the Ewald sum.
|
| This optional keyword expects a real. Default unit: [hartree], default value: 9.9999999999999995E-07
hartree |
ANALYTICAL_GTERM |
|
| ANALYTICAL_GTERM
| Evaluates the Gterm in the Ewald Scheme analytically instead of using Splines.
| | This optional keyword expects a logical | | This keyword behaves as a switch T
. Default value: F
| NGRIDS |
| | NGRIDS
| Specifies the number of grid points used for the Interpolation of the G-space term
| | This optional keyword expects precisely 3 integers. Default value: 50 50 50
| | |